Information card for entry 2011354

Structure parameters

• Formula: C20 H24 O4
• Calculated formula: C20 H24 O4
• SMILES: O=C1C=C2C=C[C@@H]3[C@@H]([C@H]2CC1)[C@H](OC(=O)C)C[C@]1([C@H]3CCC1=O)C
• Title of publication: 3,17-Dioxoandrosta-4,6-dien-11-yl acetate
• Authors of publication: Uerdingen, Marc; Schürmann, Markus; Preut, Hans; Krause, Norbert
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 9
• Pages of publication: e415 - e415
• a: 9.7567 ± 0.0003 Å
• b: 10.344 ± 0.0003 Å
• c: 17.0684 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1722.6 ± 0.09 ų
• Cell temperature: 291 ± 1 K
• Ambient diffraction temperature: 291 ± 1 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.097
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for all reflections included in the refinement: 0.078
• Goodness-of-fit parameter for all reflections included in the refinement: 0.933
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes